UCSF

ZINC13513164

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 31 Yes

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.54 12.38 -43.67 1 5 1 46 448.641 3
Mid Mid (pH 6-8) 0.73 5.81 -42.06 2 7 1 82 346.407 4
Lo Low (pH 4.5-6) 5.54 12.66 -78.39 2 5 2 48 449.649 3

Activity (Go SEA)

Analogs ( Draw Identity 99% 90% 80% 70% )